Molecular Properties | |
SMILES: | COC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1 |
MW: | 402.04 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 77.52 |
cLogP: | 4.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ester
MAT-POS-ee5e8e94-2
MAT-POS-ee5e8e94-2
0.802
MAT-POS-acfe5bae-1
0.802
MAT-POS-14f31916-2
0.800
MAT-POS-acfe5bae-5
0.800
MAT-POS-14f31916-3
0.793
MAT-POS-d8472c4f-6
0.727
MAT-POS-14f31916-1
0.727
MAT-POS-14f31916-5
0.724
MAT-POS-8040981b-1
0.700
MAT-POS-ee5e8e94-1
0.696
MAT-POS-a2421bb6-3
0.692
PET-UNK-b1ef24dc-8
0.644
RUB-POS-1325a9ea-10
0.638
PET-UNK-7f7e354d-1
0.630
MAT-POS-f9802937-7
0.628
PET-UNK-f4e47ebd-3
0.625
PET-UNK-f4e47ebd-4
0.625
PET-UNK-b38839dc-5
0.608
PET-UNK-03fd2068-1
0.606
ALF-EVA-5b152d2f-2
0.606
EDJ-MED-ba7e64f2-1
0.602
BEN-DND-c852c98b-4
0.602
PET-UNK-b38839dc-4
0.602
ALP-POS-82da25a3-1
0.594
BEN-DND-c852c98b-3
0.594
PET-UNK-b1ef24dc-7
0.591
ALP-POS-ce760d3f-2
0.591
MAT-POS-b3e365b9-1
0.591
VLA-UCB-1dbca3b4-15
0.591
BEN-DND-4f474d93-1
0.591
MAT-POS-b3e365b9-2
0.591
BEN-DND-4f474d93-3
0.591
MAT-POS-f7918075-1
0.591
ADA-UCB-dc2b944c-8
0.589
ALF-EVA-ced740bd-1
0.588
PET-UNK-b38839dc-3
0.585
EDG-MED-5d232de5-1
0.585
EDG-MED-5d232de5-2
0.585
BEN-DND-4f474d93-2
0.585
ALP-POS-ce760d3f-7
0.585
ALP-POS-ce760d3f-3
0.585
ALP-POS-696356e4-1
0.585
WIL-UCB-7ba4ac3a-1
0.583
MIC-UNK-b904ca85-2
0.579
ERI-UCB-8d4e5055-4
0.577
PET-UNK-ee8352fa-4
0.577
BEN-DND-c852c98b-5
0.577
MAT-POS-14f31916-4
0.577
MAK-UNK-919546f0-1
0.576
MAK-UNK-f481d203-2
0.576
MAK-UNK-f481d203-1
0.576
MAT-POS-afb6844f-3
0.574
MAK-UNK-8be7dca9-9
0.573
MAT-POS-7ddaf7de-2
0.571
BRU-CON-c4e3408a-1
0.571
DAR-DIA-6a508060-6
0.571
ERI-UCB-8d4e5055-3
0.571
MAT-POS-b3e365b9-3
0.571
JAN-GHE-f4ca5a00-13
0.571
MAT-POS-b3e365b9-4
0.571
RAL-THA-b9d6aec1-2
0.570
BEN-DND-c852c98b-2
0.570
MAK-UNK-8be7dca9-7
0.567
PET-UNK-ee8352fa-5
0.566
PET-UNK-ee8352fa-6
0.566
ALF-EVA-5b152d2f-7
0.566
MAT-POS-afb6844f-1
0.565
MAT-POS-7ddaf7de-4
0.565
MAT-POS-1ecf5680-1
0.564
ALP-POS-82da25a3-2
0.561
JOH-UNI-f51e3bbc-2
0.561
MAT-POS-8293a91a-3
0.561
TET-ENA-382364b7-1
0.560
BEN-DND-c852c98b-6
0.560
MIC-UNK-7574fcc6-2
0.558
MAK-UNK-8be7dca9-5
0.556
BEN-DND-c852c98b-7
0.556
PET-UNK-6314f867-1
0.556
BEN-DND-c852c98b-1
0.556
RAL-THA-b9d6aec1-1
0.554
MAT-POS-419aafdb-1
0.553
MAT-POS-afb6844f-2
0.553
MAK-UNK-8be7dca9-8
0.550
ALF-EVA-5b152d2f-5
0.550
BEN-DND-a7517465-6
0.550
NAU-LAT-b7d8c353-8
0.550
MAK-UNK-8be7dca9-6
0.550
ALF-EVA-ced740bd-2
0.550
RAL-THA-b9d6aec1-3
0.550
JAG-UCB-571deb56-5
0.549
ALF-EVA-5b152d2f-8
0.545
MAK-UNK-8be7dca9-2
0.545
JAG-UCB-571deb56-2
0.544
LON-WEI-0a73fcb8-7
0.543
EDJ-MED-e9694d2b-1
0.543
ERI-UCB-9c7ec71b-2
0.543
MAT-POS-afb6844f-4
0.542
EDJ-MED-fb4b7746-1
0.540
MAT-POS-2bb0cf2b-2
0.540
JAG-UCB-571deb56-1
0.538